REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l43_1_A DATA FIRST_RESID 33 DATA SEQUENCE QIAVVGGQSA GKSSVLENFV GRDFLPRXXX XVTRRPLVLQ LITSKAEYAE DATA SEQUENCE FLHCKGKKFT DFDEVRLEIE AETDXXXXXX XXISSIPINL RVYSPHVLNL DATA SEQUENCE TLIDLPGITK VPVGDQPPDI EYQIREMIMQ FITRENCLIL AVTPANTDLA DATA SEQUENCE NSDALKLAKE VDPQGLRTIG VITKLDLMDE GTDARDVLEN KLLPLRRGYV DATA SEQUENCE GVVNRSQKDI DGKKDIKAAM LAERKFFLSH PAYRHIADRM GTPHLQKVLN DATA SEQUENCE QQLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 176.010 176.000 0.016 0.000 1.003 33 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 33 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 34 I N 1.682 122.248 120.570 -0.007 0.000 2.390 34 I HA 0.591 4.759 4.170 -0.002 0.000 0.283 34 I C -0.230 175.847 176.117 -0.066 0.000 1.016 34 I CA -0.499 60.785 61.300 -0.027 0.000 1.151 34 I CB 1.704 39.691 38.000 -0.022 0.000 1.293 34 I HN 0.547 nan 8.210 nan 0.000 0.458 35 A N 6.408 129.193 122.820 -0.059 0.000 2.289 35 A HA 0.663 4.982 4.320 -0.002 0.000 0.298 35 A C -0.126 177.395 177.584 -0.105 0.000 1.208 35 A CA -0.475 51.501 52.037 -0.101 0.000 0.845 35 A CB 0.590 19.558 19.000 -0.055 0.000 1.125 35 A HN 0.496 nan 8.150 nan 0.000 0.517 36 V N 3.812 123.641 119.914 -0.142 0.000 2.339 36 V HA 0.318 4.437 4.120 -0.002 0.000 0.261 36 V C -0.060 175.971 176.094 -0.106 0.000 1.058 36 V CA -0.412 61.809 62.300 -0.131 0.000 0.897 36 V CB 0.274 31.998 31.823 -0.164 0.000 1.052 36 V HN 0.536 nan 8.190 nan 0.000 0.480 37 V N 4.032 123.902 119.914 -0.073 0.000 2.459 37 V HA 1.022 5.140 4.120 -0.002 0.000 0.295 37 V C 0.622 176.693 176.094 -0.039 0.000 1.029 37 V CA 0.200 62.469 62.300 -0.051 0.000 0.874 37 V CB 1.365 33.171 31.823 -0.030 0.000 0.985 37 V HN 1.082 nan 8.190 nan 0.000 0.438 38 G N 2.310 111.089 108.800 -0.036 0.000 2.328 38 G HA2 0.543 4.502 3.960 -0.002 0.000 0.295 38 G HA3 0.543 4.502 3.960 -0.002 0.000 0.295 38 G C -0.328 174.554 174.900 -0.030 0.000 1.413 38 G CA -0.138 44.946 45.100 -0.027 0.000 0.817 38 G HN 0.992 nan 8.290 nan 0.000 0.546 39 G N -1.099 107.686 108.800 -0.024 0.000 2.636 39 G HA2 0.449 4.408 3.960 -0.002 0.000 0.246 39 G HA3 0.449 4.408 3.960 -0.002 0.000 0.246 39 G C 0.302 175.181 174.900 -0.036 0.000 1.216 39 G CA -0.015 45.068 45.100 -0.029 0.000 0.854 39 G HN 0.704 nan 8.290 nan 0.000 0.572 40 Q N -0.513 119.264 119.800 -0.039 0.000 2.330 40 Q HA 0.218 4.557 4.340 -0.002 0.000 0.279 40 Q C 0.579 176.556 176.000 -0.039 0.000 1.024 40 Q CA 0.795 56.572 55.803 -0.042 0.000 0.900 40 Q CB 0.186 28.899 28.738 -0.042 0.000 1.221 40 Q HN 0.641 nan 8.270 nan 0.000 0.396 41 S N 1.256 116.930 115.700 -0.043 0.000 3.490 41 S HA -0.292 4.177 4.470 -0.002 0.000 0.301 41 S C 0.710 175.286 174.600 -0.039 0.000 1.233 41 S CA 0.541 58.716 58.200 -0.042 0.000 0.914 41 S CB -1.614 61.565 63.200 -0.036 0.000 1.047 41 S HN 0.847 nan 8.310 nan 0.000 0.602 42 A N 0.687 123.484 122.820 -0.039 0.000 1.969 42 A HA 0.422 4.741 4.320 -0.002 0.000 0.218 42 A C 1.975 179.537 177.584 -0.037 0.000 1.169 42 A CA 1.492 53.509 52.037 -0.033 0.000 0.635 42 A CB -0.609 18.373 19.000 -0.030 0.000 0.810 42 A HN 2.181 nan 8.150 nan 0.000 0.445 43 G N -1.477 107.294 108.800 -0.048 0.000 2.157 43 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.118 43 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.118 43 G C 0.641 175.501 174.900 -0.067 0.000 1.032 43 G CA 0.465 45.533 45.100 -0.053 0.000 0.697 43 G HN 0.425 nan 8.290 nan 0.000 0.495 44 K N 0.473 120.825 120.400 -0.081 0.000 2.002 44 K HA -0.017 4.302 4.320 -0.002 0.000 0.209 44 K C 2.604 179.124 176.600 -0.134 0.000 1.048 44 K CA 1.712 57.935 56.287 -0.107 0.000 0.930 44 K CB -0.227 32.210 32.500 -0.106 0.000 0.714 44 K HN 0.276 nan 8.250 nan 0.000 0.438 45 S N 0.898 116.519 115.700 -0.131 0.000 2.382 45 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 45 S C 2.095 176.607 174.600 -0.147 0.000 1.027 45 S CA 1.302 59.404 58.200 -0.163 0.000 0.991 45 S CB -0.160 62.938 63.200 -0.170 0.000 0.823 45 S HN 0.207 nan 8.310 nan 0.000 0.469 46 S N 1.153 116.791 115.700 -0.103 0.000 2.382 46 S HA -0.064 4.404 4.470 -0.002 0.000 0.228 46 S C 2.016 176.594 174.600 -0.036 0.000 1.027 46 S CA 0.969 59.131 58.200 -0.063 0.000 0.991 46 S CB -0.392 62.780 63.200 -0.048 0.000 0.823 46 S HN 0.328 nan 8.310 nan 0.000 0.469 47 V N 2.362 122.234 119.914 -0.071 0.000 2.261 47 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 47 V C 2.228 178.199 176.094 -0.204 0.000 1.047 47 V CA 1.505 63.749 62.300 -0.094 0.000 1.015 47 V CB -0.732 30.993 31.823 -0.163 0.000 0.642 47 V HN 0.441 nan 8.190 nan 0.000 0.446 48 L N -0.327 120.746 121.223 -0.250 0.000 2.042 48 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 48 L C 2.603 179.534 176.870 0.101 0.000 1.076 48 L CA 1.907 56.636 54.840 -0.184 0.000 0.749 48 L CB -0.770 41.218 42.059 -0.117 0.000 0.893 48 L HN 0.447 nan 8.230 nan 0.000 0.432 49 E N -0.090 120.170 120.200 0.100 0.000 2.150 49 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 49 E C 1.867 178.579 176.600 0.187 0.000 0.985 49 E CA 0.812 57.341 56.400 0.214 0.000 0.814 49 E CB -0.061 29.674 29.700 0.059 0.000 0.752 49 E HN 0.485 nan 8.360 nan 0.000 0.466 50 N N 0.331 119.142 118.700 0.185 0.000 2.244 50 N HA -0.098 4.640 4.740 -0.002 0.000 0.183 50 N C 1.442 177.106 175.510 0.257 0.000 1.016 50 N CA 0.909 54.078 53.050 0.199 0.000 0.866 50 N CB -0.244 38.376 38.487 0.222 0.000 0.980 50 N HN 0.194 nan 8.380 nan 0.000 0.430 51 F N 0.074 120.032 119.950 0.014 0.000 2.407 51 F HA -0.039 4.487 4.527 -0.002 0.000 0.299 51 F C 2.065 177.853 175.800 -0.020 0.000 1.097 51 F CA 0.137 58.136 58.000 -0.002 0.000 1.422 51 F CB 0.284 39.284 39.000 0.000 0.000 1.067 51 F HN -0.136 nan 8.300 nan 0.000 0.539 52 V N -0.983 119.026 119.914 0.159 0.000 2.492 52 V HA 0.171 4.290 4.120 -0.002 0.000 0.241 52 V C 1.960 178.006 176.094 -0.080 0.000 1.041 52 V CA 1.393 63.683 62.300 -0.017 0.000 1.057 52 V CB -0.461 31.280 31.823 -0.136 0.000 0.711 52 V HN 0.468 nan 8.190 nan 0.000 0.468 53 G N 0.238 109.005 108.800 -0.055 0.000 2.176 53 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.232 53 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.232 53 G C 0.229 175.022 174.900 -0.178 0.000 0.986 53 G CA 0.209 45.239 45.100 -0.116 0.000 0.643 53 G HN 0.484 nan 8.290 nan 0.000 0.522 54 R N 0.019 120.393 120.500 -0.210 0.000 2.725 54 R HA 0.585 4.924 4.340 -0.002 0.000 0.277 54 R C -1.272 175.047 176.300 0.031 0.000 0.987 54 R CA -0.764 55.182 56.100 -0.257 0.000 0.901 54 R CB 1.328 31.124 30.300 -0.840 0.000 1.207 54 R HN 0.320 nan 8.270 nan 0.000 0.463 55 D N 2.096 122.546 120.400 0.083 0.000 2.312 55 D HA 0.250 4.888 4.640 -0.002 0.000 0.252 55 D C 0.606 177.098 176.300 0.320 0.000 1.150 55 D CA 0.086 54.179 54.000 0.155 0.000 0.870 55 D CB 0.459 41.305 40.800 0.077 0.000 1.153 55 D HN 0.679 nan 8.370 nan 0.000 0.457 56 F N -0.651 119.345 119.950 0.076 0.000 3.087 56 F HA 0.278 4.805 4.527 -0.001 0.000 0.371 56 F C -0.893 174.961 175.800 0.089 0.000 1.144 56 F CA -0.624 57.463 58.000 0.144 0.000 1.030 56 F CB 0.070 39.227 39.000 0.262 0.000 1.366 56 F HN 0.057 nan 8.300 nan 0.000 0.522 57 L N 4.219 125.128 121.223 -0.523 0.000 2.325 57 L HA 0.598 4.936 4.340 -0.002 0.000 0.278 57 L C -2.276 174.481 176.870 -0.190 0.000 1.023 57 L CA -2.077 52.492 54.840 -0.451 0.000 0.811 57 L CB 1.650 43.351 42.059 -0.596 0.000 1.249 57 L HN -0.186 nan 8.230 nan 0.000 0.431 58 P HA 0.267 nan 4.420 nan 0.000 0.275 58 P C -1.011 176.244 177.300 -0.075 0.000 1.227 58 P CA -0.366 62.693 63.100 -0.069 0.000 0.781 58 P CB 1.129 32.803 31.700 -0.044 0.000 0.906 65 T N 3.453 117.972 114.554 -0.057 0.000 2.822 65 T HA 0.263 4.612 4.350 -0.002 0.000 0.288 65 T C 1.123 175.797 174.700 -0.045 0.000 0.991 65 T CA 1.095 63.161 62.100 -0.056 0.000 1.176 65 T CB 0.144 68.969 68.868 -0.073 0.000 0.951 65 T HN 0.770 nan 8.240 nan 0.000 0.526 66 R N 1.814 122.292 120.500 -0.035 0.000 2.316 66 R HA 0.226 4.565 4.340 -0.002 0.000 0.201 66 R C 0.725 177.014 176.300 -0.017 0.000 0.888 66 R CA 0.081 56.165 56.100 -0.026 0.000 1.041 66 R CB 0.700 30.986 30.300 -0.024 0.000 1.115 66 R HN 0.408 nan 8.270 nan 0.000 0.559 67 R N 0.803 121.293 120.500 -0.017 0.000 2.807 67 R HA 0.372 4.711 4.340 -0.002 0.000 0.276 67 R C -2.805 173.488 176.300 -0.013 0.000 0.979 67 R CA -2.153 53.946 56.100 -0.002 0.000 0.928 67 R CB 1.833 32.135 30.300 0.004 0.000 1.191 67 R HN -0.162 nan 8.270 nan 0.000 0.471 68 P HA 0.106 nan 4.420 nan 0.000 0.281 68 P C -1.170 176.101 177.300 -0.049 0.000 1.252 68 P CA -0.445 62.610 63.100 -0.076 0.000 0.778 68 P CB 0.626 32.275 31.700 -0.085 0.000 0.895 69 L N 5.208 126.380 121.223 -0.085 0.000 2.280 69 L HA 0.319 4.658 4.340 -0.002 0.000 0.287 69 L C -0.737 176.099 176.870 -0.057 0.000 1.023 69 L CA -0.544 54.282 54.840 -0.022 0.000 0.819 69 L CB 1.173 43.237 42.059 0.007 0.000 1.212 69 L HN 0.041 nan 8.230 nan 0.000 0.420 70 V N 6.759 126.669 119.914 -0.007 0.000 2.356 70 V HA 0.187 4.305 4.120 -0.002 0.000 0.258 70 V C -0.045 176.039 176.094 -0.017 0.000 1.065 70 V CA -0.324 61.969 62.300 -0.012 0.000 0.935 70 V CB 0.818 32.676 31.823 0.059 0.000 1.061 70 V HN 0.580 nan 8.190 nan 0.000 0.484 71 L N 5.654 126.855 121.223 -0.036 0.000 2.272 71 L HA 0.423 4.762 4.340 -0.002 0.000 0.284 71 L C 0.038 176.865 176.870 -0.072 0.000 1.045 71 L CA 0.417 55.231 54.840 -0.044 0.000 0.842 71 L CB 1.080 43.147 42.059 0.013 0.000 1.224 71 L HN 0.693 nan 8.230 nan 0.000 0.430 72 Q N 4.850 124.581 119.800 -0.116 0.000 2.296 72 Q HA 0.447 4.786 4.340 -0.002 0.000 0.257 72 Q C -1.430 174.445 176.000 -0.209 0.000 0.942 72 Q CA -0.492 55.228 55.803 -0.139 0.000 0.939 72 Q CB 0.951 29.602 28.738 -0.144 0.000 1.198 72 Q HN 0.693 nan 8.270 nan 0.000 0.429 73 L N 5.663 126.790 121.223 -0.159 0.000 2.295 73 L HA 0.530 4.869 4.340 -0.002 0.000 0.285 73 L C -0.586 176.171 176.870 -0.189 0.000 1.035 73 L CA -0.685 54.051 54.840 -0.174 0.000 0.806 73 L CB 1.218 43.233 42.059 -0.074 0.000 1.214 73 L HN 0.612 nan 8.230 nan 0.000 0.426 74 I N 1.738 122.152 120.570 -0.260 0.000 2.447 74 I HA 0.207 4.375 4.170 -0.002 0.000 0.287 74 I C 0.085 176.145 176.117 -0.096 0.000 1.023 74 I CA -0.268 60.913 61.300 -0.199 0.000 1.083 74 I CB 2.191 39.989 38.000 -0.335 0.000 1.245 74 I HN 0.495 nan 8.210 nan 0.000 0.434 75 T N 4.014 118.539 114.554 -0.048 0.000 2.853 75 T HA 0.289 4.638 4.350 -0.002 0.000 0.298 75 T C 0.023 174.729 174.700 0.011 0.000 0.978 75 T CA 0.112 62.193 62.100 -0.032 0.000 1.152 75 T CB 0.503 69.350 68.868 -0.036 0.000 0.914 75 T HN 0.589 nan 8.240 nan 0.000 0.539 76 S N 0.959 116.664 115.700 0.009 0.000 2.547 76 S HA 0.365 4.833 4.470 -0.002 0.000 0.270 76 S C 0.930 175.535 174.600 0.008 0.000 1.150 76 S CA -0.809 57.416 58.200 0.043 0.000 0.850 76 S CB 1.849 65.120 63.200 0.119 0.000 1.118 76 S HN 0.460 nan 8.310 nan 0.000 0.461 77 K N 1.695 122.106 120.400 0.018 0.000 2.031 77 K HA 0.344 4.662 4.320 -0.002 0.000 0.205 77 K C 0.877 177.500 176.600 0.038 0.000 1.049 77 K CA 1.296 57.587 56.287 0.007 0.000 0.939 77 K CB -0.867 31.639 32.500 0.010 0.000 0.717 77 K HN 0.943 nan 8.250 nan 0.000 0.438 78 A N 1.728 124.602 122.820 0.090 0.000 2.404 78 A HA 0.302 4.621 4.320 -0.002 0.000 0.273 78 A C -0.206 177.517 177.584 0.231 0.000 1.144 78 A CA -0.183 51.957 52.037 0.171 0.000 0.806 78 A CB -0.086 19.047 19.000 0.222 0.000 1.080 78 A HN 0.598 nan 8.150 nan 0.000 0.509 79 E N 2.600 122.936 120.200 0.227 0.000 2.089 79 E HA 0.525 4.873 4.350 -0.002 0.000 0.284 79 E C -1.109 175.702 176.600 0.352 0.000 1.023 79 E CA -0.259 56.286 56.400 0.243 0.000 0.819 79 E CB 0.322 30.166 29.700 0.240 0.000 1.076 79 E HN 0.680 nan 8.360 nan 0.000 0.396 80 Y N 1.449 121.853 120.300 0.174 0.000 2.750 80 Y HA 0.754 5.302 4.550 -0.003 0.000 0.335 80 Y C -1.781 174.182 175.900 0.106 0.000 1.252 80 Y CA -1.233 56.918 58.100 0.085 0.000 1.064 80 Y CB 0.698 39.183 38.460 0.041 0.000 1.321 80 Y HN 0.361 nan 8.280 nan 0.000 0.451 81 A N 1.043 123.936 122.820 0.123 0.000 2.475 81 A HA 0.805 5.124 4.320 -0.002 0.000 0.301 81 A C -1.581 176.088 177.584 0.143 0.000 1.059 81 A CA -0.641 51.367 52.037 -0.049 0.000 0.710 81 A CB 1.800 20.597 19.000 -0.338 0.000 1.288 81 A HN 0.883 nan 8.150 nan 0.000 0.408 82 E N 0.887 121.084 120.200 -0.005 0.000 2.343 82 E HA 0.658 5.007 4.350 -0.002 0.000 0.278 82 E C -1.712 174.783 176.600 -0.175 0.000 0.910 82 E CA -0.637 55.828 56.400 0.109 0.000 0.757 82 E CB 1.535 31.413 29.700 0.296 0.000 1.218 82 E HN 0.350 nan 8.360 nan 0.000 0.435 83 F N 1.406 121.340 119.950 -0.027 0.000 2.397 83 F HA 0.265 4.791 4.527 -0.002 0.000 0.331 83 F C 1.272 176.992 175.800 -0.134 0.000 1.090 83 F CA -0.806 57.095 58.000 -0.165 0.000 1.065 83 F CB 1.180 39.905 39.000 -0.459 0.000 1.184 83 F HN 0.516 nan 8.300 nan 0.000 0.499 84 L N 2.395 123.690 121.223 0.119 0.000 2.017 84 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 84 L C 2.843 179.784 176.870 0.118 0.000 1.073 84 L CA 1.759 56.672 54.840 0.123 0.000 0.745 84 L CB -0.687 41.467 42.059 0.158 0.000 0.894 84 L HN 0.736 nan 8.230 nan 0.000 0.432 85 H N -3.032 116.136 119.070 0.164 0.000 2.524 85 H HA -0.048 4.506 4.556 -0.002 0.000 0.282 85 H C 0.713 176.115 175.328 0.123 0.000 1.016 85 H CA 0.832 56.948 56.048 0.114 0.000 1.270 85 H CB -0.860 28.948 29.762 0.077 0.000 1.394 85 H HN 0.327 nan 8.280 nan 0.000 0.568 86 C N 3.369 122.540 119.300 -0.214 0.000 2.572 86 C HA 0.463 4.922 4.460 -0.002 0.000 0.428 86 C C 0.948 175.987 174.990 0.081 0.000 1.269 86 C CA -0.181 58.824 59.018 -0.022 0.000 1.640 86 C CB -1.629 26.122 27.740 0.018 0.000 1.977 86 C HN 0.648 nan 8.230 nan 0.000 0.571 87 K N 0.282 120.724 120.400 0.070 0.000 2.448 87 K HA 0.459 4.778 4.320 -0.002 0.000 0.278 87 K C 1.403 178.037 176.600 0.056 0.000 1.009 87 K CA 0.655 56.986 56.287 0.072 0.000 0.995 87 K CB -0.144 32.393 32.500 0.062 0.000 0.917 87 K HN 1.531 nan 8.250 nan 0.000 0.481 88 G N 0.625 109.456 108.800 0.053 0.000 2.454 88 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.225 88 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.225 88 G C 0.592 175.493 174.900 0.003 0.000 1.138 88 G CA 0.593 45.704 45.100 0.018 0.000 0.667 88 G HN 1.159 nan 8.290 nan 0.000 0.512 89 K N 2.411 122.822 120.400 0.018 0.000 2.383 89 K HA 0.592 4.911 4.320 -0.002 0.000 0.286 89 K C 0.329 176.958 176.600 0.049 0.000 1.051 89 K CA 1.061 57.328 56.287 -0.034 0.000 0.974 89 K CB 0.277 32.729 32.500 -0.080 0.000 0.968 89 K HN 0.876 nan 8.250 nan 0.000 0.475 90 K N 4.152 124.528 120.400 -0.040 0.000 2.159 90 K HA 0.507 4.825 4.320 -0.002 0.000 0.266 90 K C -1.079 175.530 176.600 0.015 0.000 0.975 90 K CA -0.451 55.878 56.287 0.070 0.000 0.865 90 K CB 0.422 32.810 32.500 -0.187 0.000 1.087 90 K HN 0.511 nan 8.250 nan 0.000 0.446 91 F N 1.633 121.615 119.950 0.052 0.000 2.402 91 F HA 0.287 4.813 4.527 -0.002 0.000 0.355 91 F C 1.624 177.348 175.800 -0.126 0.000 1.123 91 F CA -0.403 57.573 58.000 -0.040 0.000 1.021 91 F CB 2.572 41.538 39.000 -0.056 0.000 1.160 91 F HN 0.691 nan 8.300 nan 0.000 0.451 92 T N -2.566 112.009 114.554 0.035 0.000 3.022 92 T HA 0.063 4.412 4.350 -0.002 0.000 0.250 92 T C 0.212 174.897 174.700 -0.026 0.000 1.060 92 T CA 0.031 62.138 62.100 0.012 0.000 1.013 92 T CB 0.062 68.966 68.868 0.059 0.000 0.982 92 T HN 0.395 nan 8.240 nan 0.000 0.508 93 D N 0.201 120.593 120.400 -0.013 0.000 2.329 93 D HA 0.285 4.924 4.640 -0.002 0.000 0.232 93 D C -0.313 175.989 176.300 0.003 0.000 1.088 93 D CA -0.671 53.371 54.000 0.071 0.000 0.835 93 D CB 0.940 41.809 40.800 0.115 0.000 1.078 93 D HN 0.112 nan 8.370 nan 0.000 0.495 94 F N 1.418 121.467 119.950 0.164 0.000 2.558 94 F HA -0.041 4.485 4.527 -0.003 0.000 0.298 94 F C 2.039 177.953 175.800 0.191 0.000 1.119 94 F CA 0.238 58.337 58.000 0.166 0.000 1.451 94 F CB 0.299 39.380 39.000 0.136 0.000 1.091 94 F HN 0.319 nan 8.300 nan 0.000 0.563 95 D N 0.106 120.670 120.400 0.274 0.000 2.183 95 D HA -0.106 4.532 4.640 -0.002 0.000 0.203 95 D C 2.017 178.427 176.300 0.185 0.000 0.969 95 D CA 0.901 55.023 54.000 0.204 0.000 0.842 95 D CB -0.146 40.748 40.800 0.157 0.000 0.957 95 D HN 0.343 nan 8.370 nan 0.000 0.484 96 E N 0.486 120.813 120.200 0.212 0.000 2.208 96 E HA -0.058 4.290 4.350 -0.002 0.000 0.193 96 E C 2.292 179.045 176.600 0.255 0.000 0.988 96 E CA 0.223 56.791 56.400 0.280 0.000 0.828 96 E CB 0.294 30.219 29.700 0.375 0.000 0.763 96 E HN 0.135 nan 8.360 nan 0.000 0.478 97 V N 1.446 121.444 119.914 0.139 0.000 2.358 97 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 97 V C 2.560 178.785 176.094 0.218 0.000 1.047 97 V CA 1.667 63.989 62.300 0.037 0.000 1.035 97 V CB -0.479 31.341 31.823 -0.005 0.000 0.658 97 V HN 0.184 nan 8.190 nan 0.000 0.452 98 R N -0.366 120.264 120.500 0.216 0.000 2.073 98 R HA -0.175 4.163 4.340 -0.002 0.000 0.234 98 R C 2.306 178.659 176.300 0.087 0.000 1.134 98 R CA 1.783 57.975 56.100 0.153 0.000 0.952 98 R CB -0.400 29.977 30.300 0.128 0.000 0.850 98 R HN 0.407 nan 8.270 nan 0.000 0.433 99 L N 1.422 122.696 121.223 0.086 0.000 2.083 99 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 99 L C 2.106 178.981 176.870 0.009 0.000 1.083 99 L CA 1.930 56.803 54.840 0.054 0.000 0.752 99 L CB -0.512 41.594 42.059 0.079 0.000 0.899 99 L HN 0.177 nan 8.230 nan 0.000 0.433 100 E N -0.277 119.901 120.200 -0.037 0.000 2.106 100 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 100 E C 2.117 178.557 176.600 -0.267 0.000 0.984 100 E CA 1.408 57.669 56.400 -0.233 0.000 0.806 100 E CB -0.292 29.055 29.700 -0.588 0.000 0.750 100 E HN 0.598 nan 8.360 nan 0.000 0.458 101 I N 0.274 120.793 120.570 -0.085 0.000 2.252 101 I HA -0.213 3.955 4.170 -0.002 0.000 0.245 101 I C 2.320 178.426 176.117 -0.019 0.000 1.102 101 I CA 1.311 62.627 61.300 0.027 0.000 1.385 101 I CB -0.192 37.893 38.000 0.141 0.000 1.064 101 I HN 0.121 nan 8.210 nan 0.000 0.414 102 E N 1.247 121.438 120.200 -0.016 0.000 2.077 102 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 102 E C 2.147 178.726 176.600 -0.035 0.000 0.989 102 E CA 1.694 58.082 56.400 -0.020 0.000 0.800 102 E CB -0.176 29.520 29.700 -0.006 0.000 0.746 102 E HN 0.428 nan 8.360 nan 0.000 0.452 103 A N 0.193 122.986 122.820 -0.046 0.000 1.930 103 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 103 A C 2.161 179.696 177.584 -0.082 0.000 1.175 103 A CA 1.815 53.821 52.037 -0.052 0.000 0.627 103 A CB -0.563 18.411 19.000 -0.044 0.000 0.815 103 A HN 0.269 nan 8.150 nan 0.000 0.443 104 E N -0.170 119.956 120.200 -0.123 0.000 2.158 104 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 104 E C 2.150 178.681 176.600 -0.115 0.000 0.982 104 E CA 1.701 57.992 56.400 -0.181 0.000 0.823 104 E CB -0.379 29.144 29.700 -0.295 0.000 0.766 104 E HN 0.712 nan 8.360 nan 0.000 0.468 105 T N -1.313 113.199 114.554 -0.069 0.000 2.746 105 T HA -0.088 4.260 4.350 -0.002 0.000 0.267 105 T C 0.721 175.396 174.700 -0.043 0.000 1.039 105 T CA 1.119 63.191 62.100 -0.045 0.000 1.142 105 T CB -0.182 68.668 68.868 -0.031 0.000 0.866 105 T HN -0.044 nan 8.240 nan 0.000 0.444 116 S N 1.071 116.774 115.700 0.005 0.000 2.556 116 S HA 0.645 5.114 4.470 -0.002 0.000 0.271 116 S C 0.363 174.982 174.600 0.031 0.000 1.135 116 S CA 0.085 58.293 58.200 0.013 0.000 0.858 116 S CB 1.920 65.123 63.200 0.006 0.000 1.114 116 S HN 1.242 nan 8.310 nan 0.000 0.468 117 S N 2.680 118.405 115.700 0.042 0.000 2.486 117 S HA 0.318 4.787 4.470 -0.002 0.000 0.220 117 S C 0.737 175.390 174.600 0.087 0.000 1.011 117 S CA -0.134 58.108 58.200 0.070 0.000 0.921 117 S CB -0.453 62.781 63.200 0.055 0.000 0.785 117 S HN 0.684 nan 8.310 nan 0.000 0.517 118 I N 4.053 124.657 120.570 0.058 0.000 2.598 118 I HA 0.202 4.370 4.170 -0.002 0.000 0.284 118 I C -2.396 173.773 176.117 0.086 0.000 1.140 118 I CA -2.006 59.331 61.300 0.062 0.000 1.420 118 I CB 0.868 38.888 38.000 0.033 0.000 1.387 118 I HN 0.137 nan 8.210 nan 0.000 0.553 119 P HA 0.324 nan 4.420 nan 0.000 0.281 119 P C -0.716 176.656 177.300 0.121 0.000 1.249 119 P CA -0.372 62.815 63.100 0.145 0.000 0.810 119 P CB 0.855 32.699 31.700 0.241 0.000 1.008 120 I N 2.339 122.980 120.570 0.120 0.000 2.304 120 I HA 0.214 4.382 4.170 -0.002 0.000 0.291 120 I C 0.542 176.775 176.117 0.193 0.000 1.018 120 I CA -0.317 61.091 61.300 0.180 0.000 1.260 120 I CB 0.237 38.348 38.000 0.186 0.000 1.390 120 I HN 0.147 nan 8.210 nan 0.000 0.475 121 N N 6.867 125.699 118.700 0.221 0.000 2.419 121 N HA 0.404 5.142 4.740 -0.002 0.000 0.264 121 N C -1.137 174.424 175.510 0.086 0.000 1.031 121 N CA -0.399 52.731 53.050 0.134 0.000 0.951 121 N CB 2.161 40.717 38.487 0.116 0.000 1.101 121 N HN 0.293 nan 8.380 nan 0.000 0.488 122 L N 1.972 123.161 121.223 -0.056 0.000 2.410 122 L HA 0.433 4.772 4.340 -0.002 0.000 0.270 122 L C -0.683 176.024 176.870 -0.272 0.000 0.983 122 L CA -0.581 54.082 54.840 -0.295 0.000 0.822 122 L CB 1.708 43.546 42.059 -0.369 0.000 1.285 122 L HN 0.185 nan 8.230 nan 0.000 0.409 123 R N 3.226 123.525 120.500 -0.334 0.000 2.437 123 R HA 0.838 5.177 4.340 -0.002 0.000 0.310 123 R C -1.106 174.919 176.300 -0.457 0.000 0.955 123 R CA -0.671 55.198 56.100 -0.385 0.000 0.851 123 R CB 1.770 31.850 30.300 -0.366 0.000 1.161 123 R HN 0.509 nan 8.270 nan 0.000 0.446 124 V N 4.290 123.915 119.914 -0.481 0.000 2.409 124 V HA 0.470 4.589 4.120 -0.002 0.000 0.291 124 V C -1.014 174.797 176.094 -0.472 0.000 1.020 124 V CA -0.962 61.112 62.300 -0.376 0.000 0.848 124 V CB 1.333 32.995 31.823 -0.269 0.000 0.990 124 V HN 0.830 nan 8.190 nan 0.000 0.430 125 Y N 2.915 122.996 120.300 -0.366 0.000 2.335 125 Y HA 0.644 5.193 4.550 -0.002 0.000 0.339 125 Y C 0.606 176.384 175.900 -0.205 0.000 0.987 125 Y CA 0.003 57.886 58.100 -0.361 0.000 1.140 125 Y CB 1.841 39.887 38.460 -0.690 0.000 1.173 125 Y HN 0.592 nan 8.280 nan 0.000 0.486 126 S N 4.122 119.814 115.700 -0.013 0.000 2.533 126 S HA 0.355 4.824 4.470 -0.002 0.000 0.271 126 S C -2.303 172.244 174.600 -0.087 0.000 1.143 126 S CA -1.549 56.649 58.200 -0.003 0.000 0.891 126 S CB 1.629 64.844 63.200 0.025 0.000 1.105 126 S HN 0.357 nan 8.310 nan 0.000 0.468 127 P HA -0.006 nan 4.420 nan 0.000 0.229 127 P C 0.596 177.650 177.300 -0.410 0.000 1.160 127 P CA 0.907 63.800 63.100 -0.346 0.000 0.777 127 P CB -0.130 31.297 31.700 -0.455 0.000 0.814 128 H N -0.628 118.424 119.070 -0.030 0.000 2.553 128 H HA 0.127 4.682 4.556 -0.002 0.000 0.265 128 H C 1.240 176.531 175.328 -0.061 0.000 0.964 128 H CA 0.181 56.202 56.048 -0.046 0.000 1.156 128 H CB 0.014 29.743 29.762 -0.054 0.000 1.411 128 H HN 0.096 nan 8.280 nan 0.000 0.558 129 V N -0.796 119.121 119.914 0.004 0.000 3.234 129 V HA 0.465 4.583 4.120 -0.002 0.000 0.317 129 V C 0.282 176.349 176.094 -0.045 0.000 1.081 129 V CA -1.016 61.270 62.300 -0.023 0.000 1.037 129 V CB 1.803 33.605 31.823 -0.034 0.000 1.148 129 V HN -0.044 nan 8.190 nan 0.000 0.453 130 L N 0.587 121.781 121.223 -0.048 0.000 2.331 130 L HA 0.552 4.891 4.340 -0.002 0.000 0.268 130 L C 0.041 176.886 176.870 -0.040 0.000 1.015 130 L CA -0.883 53.928 54.840 -0.049 0.000 0.807 130 L CB 1.250 43.272 42.059 -0.061 0.000 1.293 130 L HN 0.634 nan 8.230 nan 0.000 0.451 131 N N 2.813 121.491 118.700 -0.037 0.000 2.555 131 N HA 0.438 5.177 4.740 -0.002 0.000 0.244 131 N C -1.178 174.318 175.510 -0.023 0.000 1.114 131 N CA 0.140 53.167 53.050 -0.038 0.000 0.963 131 N CB 0.337 38.804 38.487 -0.032 0.000 1.276 131 N HN 0.331 nan 8.380 nan 0.000 0.510 132 L N 0.611 121.823 121.223 -0.017 0.000 2.445 132 L HA 0.432 4.771 4.340 -0.002 0.000 0.262 132 L C -0.172 176.693 176.870 -0.008 0.000 0.974 132 L CA -0.725 54.120 54.840 0.008 0.000 0.822 132 L CB 2.399 44.496 42.059 0.064 0.000 1.339 132 L HN 0.072 nan 8.230 nan 0.000 0.409 133 T N 3.383 117.932 114.554 -0.008 0.000 2.788 133 T HA 0.670 5.018 4.350 -0.002 0.000 0.296 133 T C -0.410 174.277 174.700 -0.023 0.000 1.009 133 T CA -0.348 61.740 62.100 -0.020 0.000 0.949 133 T CB 0.683 69.543 68.868 -0.012 0.000 0.946 133 T HN 0.191 nan 8.240 nan 0.000 0.453 134 L N 3.656 124.851 121.223 -0.045 0.000 2.334 134 L HA 0.666 5.005 4.340 -0.002 0.000 0.273 134 L C -0.468 176.334 176.870 -0.114 0.000 1.013 134 L CA -0.912 53.876 54.840 -0.086 0.000 0.816 134 L CB 1.520 43.503 42.059 -0.127 0.000 1.278 134 L HN 0.544 nan 8.230 nan 0.000 0.431 135 I N 1.435 121.902 120.570 -0.171 0.000 2.359 135 I HA 0.221 4.390 4.170 -0.002 0.000 0.284 135 I C -0.465 175.493 176.117 -0.265 0.000 1.018 135 I CA -0.318 60.817 61.300 -0.275 0.000 1.173 135 I CB 1.250 38.941 38.000 -0.516 0.000 1.326 135 I HN 0.438 nan 8.210 nan 0.000 0.462 136 D N 7.559 127.833 120.400 -0.210 0.000 2.338 136 D HA 0.330 4.968 4.640 -0.002 0.000 0.255 136 D C -0.651 175.530 176.300 -0.197 0.000 1.237 136 D CA 0.182 54.075 54.000 -0.179 0.000 0.883 136 D CB 0.657 41.376 40.800 -0.135 0.000 1.087 136 D HN 0.339 nan 8.370 nan 0.000 0.485 137 L N 5.056 126.166 121.223 -0.188 0.000 2.331 137 L HA 0.455 4.794 4.340 -0.002 0.000 0.275 137 L C -1.998 174.808 176.870 -0.107 0.000 1.022 137 L CA -2.066 52.674 54.840 -0.167 0.000 0.812 137 L CB 1.799 43.755 42.059 -0.172 0.000 1.257 137 L HN 0.243 nan 8.230 nan 0.000 0.435 138 P HA 0.053 nan 4.420 nan 0.000 0.269 138 P C -0.209 177.057 177.300 -0.057 0.000 1.209 138 P CA -0.227 62.837 63.100 -0.060 0.000 0.776 138 P CB 0.487 32.162 31.700 -0.042 0.000 0.876 139 G N 2.592 111.359 108.800 -0.056 0.000 2.406 139 G HA2 0.303 4.262 3.960 -0.002 0.000 0.251 139 G HA3 0.303 4.262 3.960 -0.002 0.000 0.251 139 G C -0.172 174.699 174.900 -0.049 0.000 1.271 139 G CA -0.449 44.620 45.100 -0.052 0.000 0.859 139 G HN 0.385 nan 8.290 nan 0.000 0.540 140 I N 1.828 122.370 120.570 -0.046 0.000 2.683 140 I HA 0.176 4.345 4.170 -0.002 0.000 0.286 140 I C 1.364 177.445 176.117 -0.059 0.000 1.175 140 I CA 0.624 61.893 61.300 -0.052 0.000 1.429 140 I CB 0.747 38.724 38.000 -0.039 0.000 1.371 140 I HN 0.640 nan 8.210 nan 0.000 0.569 141 T N 2.692 117.198 114.554 -0.080 0.000 2.807 141 T HA 0.578 4.927 4.350 -0.002 0.000 0.277 141 T C 0.440 175.077 174.700 -0.105 0.000 1.006 141 T CA -0.815 61.238 62.100 -0.079 0.000 1.006 141 T CB 2.277 71.101 68.868 -0.073 0.000 1.274 141 T HN 0.451 nan 8.240 nan 0.000 0.569 142 K N -0.690 119.657 120.400 -0.089 0.000 2.493 142 K HA 0.338 4.657 4.320 -0.002 0.000 0.201 142 K C -0.195 176.355 176.600 -0.084 0.000 1.355 142 K CA 0.239 56.470 56.287 -0.093 0.000 0.953 142 K CB 0.964 33.435 32.500 -0.048 0.000 1.316 142 K HN 0.488 nan 8.250 nan 0.000 0.522 143 V N 5.125 125.003 119.914 -0.060 0.000 2.487 143 V HA 0.307 4.425 4.120 -0.002 0.000 0.298 143 V C -2.472 173.596 176.094 -0.043 0.000 1.028 143 V CA -1.913 60.362 62.300 -0.041 0.000 0.860 143 V CB 1.742 33.551 31.823 -0.024 0.000 0.991 143 V HN 0.082 nan 8.190 nan 0.000 0.427 144 P HA 0.331 nan 4.420 nan 0.000 0.276 144 P C -0.848 176.438 177.300 -0.023 0.000 1.230 144 P CA -0.128 62.953 63.100 -0.032 0.000 0.776 144 P CB 1.455 33.141 31.700 -0.024 0.000 0.888 145 V N 2.895 122.795 119.914 -0.023 0.000 2.435 145 V HA 0.570 4.689 4.120 -0.002 0.000 0.290 145 V C 1.142 177.226 176.094 -0.016 0.000 1.030 145 V CA 0.789 63.078 62.300 -0.019 0.000 0.881 145 V CB 0.484 32.294 31.823 -0.021 0.000 0.983 145 V HN 1.101 nan 8.190 nan 0.000 0.445 146 G N 4.794 113.587 108.800 -0.012 0.000 2.556 146 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.283 146 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.283 146 G C 0.177 175.072 174.900 -0.008 0.000 1.177 146 G CA 0.398 45.492 45.100 -0.010 0.000 0.978 146 G HN 0.670 nan 8.290 nan 0.000 0.554 147 D N 2.225 122.620 120.400 -0.008 0.000 2.690 147 D HA 0.200 4.838 4.640 -0.002 0.000 0.236 147 D C 0.945 177.241 176.300 -0.007 0.000 1.218 147 D CA 0.373 54.369 54.000 -0.006 0.000 0.829 147 D CB 0.166 40.963 40.800 -0.006 0.000 1.009 147 D HN 0.440 nan 8.370 nan 0.000 0.482 148 Q N 1.599 121.393 119.800 -0.010 0.000 2.259 148 Q HA 0.239 4.578 4.340 -0.002 0.000 0.249 148 Q C -2.072 173.924 176.000 -0.007 0.000 0.914 148 Q CA -1.610 54.186 55.803 -0.012 0.000 0.904 148 Q CB 1.283 30.009 28.738 -0.019 0.000 1.213 148 Q HN 0.079 nan 8.270 nan 0.000 0.428 149 P HA 0.035 nan 4.420 nan 0.000 0.269 149 P C -2.397 174.907 177.300 0.007 0.000 1.215 149 P CA -1.177 61.926 63.100 0.006 0.000 0.780 149 P CB 0.361 32.068 31.700 0.012 0.000 0.898 150 P HA -0.093 nan 4.420 nan 0.000 0.223 150 P C 0.649 177.980 177.300 0.052 0.000 1.151 150 P CA 1.331 64.449 63.100 0.030 0.000 0.787 150 P CB -0.102 31.623 31.700 0.042 0.000 0.788 151 D N -0.845 119.603 120.400 0.081 0.000 2.460 151 D HA 0.015 4.654 4.640 -0.002 0.000 0.229 151 D C 1.458 177.778 176.300 0.033 0.000 1.170 151 D CA -0.495 53.606 54.000 0.168 0.000 0.827 151 D CB -0.886 40.051 40.800 0.228 0.000 0.973 151 D HN 0.106 nan 8.370 nan 0.000 0.496 152 I N 0.857 121.397 120.570 -0.051 0.000 2.264 152 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 152 I C 2.268 178.292 176.117 -0.156 0.000 1.111 152 I CA 1.466 62.720 61.300 -0.077 0.000 1.382 152 I CB 0.066 38.027 38.000 -0.065 0.000 1.060 152 I HN 0.065 nan 8.210 nan 0.000 0.418 153 E N -0.263 119.733 120.200 -0.341 0.000 2.051 153 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 153 E C 2.020 178.391 176.600 -0.383 0.000 0.991 153 E CA 1.711 57.837 56.400 -0.456 0.000 0.799 153 E CB -0.277 28.979 29.700 -0.741 0.000 0.748 153 E HN 0.670 nan 8.360 nan 0.000 0.449 154 Y N 0.574 120.877 120.300 0.005 0.000 2.516 154 Y HA 0.025 4.575 4.550 -0.001 0.000 0.291 154 Y C 2.249 178.154 175.900 0.009 0.000 1.131 154 Y CA 0.577 58.681 58.100 0.007 0.000 1.281 154 Y CB -0.247 38.216 38.460 0.005 0.000 1.013 154 Y HN 0.095 nan 8.280 nan 0.000 0.554 155 Q N -0.133 119.712 119.800 0.075 0.000 2.123 155 Q HA -0.023 4.315 4.340 -0.002 0.000 0.196 155 Q C 2.148 178.169 176.000 0.034 0.000 0.958 155 Q CA 1.066 56.902 55.803 0.055 0.000 0.841 155 Q CB -0.054 28.705 28.738 0.035 0.000 0.915 155 Q HN 0.499 nan 8.270 nan 0.000 0.455 156 I N 0.472 121.043 120.570 0.001 0.000 2.315 156 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 156 I C 2.623 178.751 176.117 0.019 0.000 1.117 156 I CA 0.931 62.230 61.300 -0.001 0.000 1.404 156 I CB -0.203 37.777 38.000 -0.034 0.000 1.071 156 I HN 0.140 nan 8.210 nan 0.000 0.419 157 R N 1.129 121.643 120.500 0.023 0.000 2.073 157 R HA -0.236 4.102 4.340 -0.002 0.000 0.234 157 R C 2.257 178.596 176.300 0.065 0.000 1.134 157 R CA 1.909 58.038 56.100 0.048 0.000 0.952 157 R CB -0.227 30.119 30.300 0.076 0.000 0.850 157 R HN 0.333 nan 8.270 nan 0.000 0.433 158 E N 0.130 120.373 120.200 0.072 0.000 2.118 158 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 158 E C 2.036 178.676 176.600 0.066 0.000 0.992 158 E CA 1.516 57.954 56.400 0.064 0.000 0.804 158 E CB -0.059 29.678 29.700 0.062 0.000 0.741 158 E HN 0.382 nan 8.360 nan 0.000 0.458 159 M N 0.220 119.867 119.600 0.079 0.000 2.099 159 M HA -0.161 4.317 4.480 -0.002 0.000 0.262 159 M C 2.113 178.534 176.300 0.203 0.000 1.067 159 M CA 1.445 56.819 55.300 0.122 0.000 1.124 159 M CB -0.037 32.624 32.600 0.102 0.000 1.353 159 M HN 0.158 nan 8.290 nan 0.000 0.410 160 I N 0.050 120.706 120.570 0.145 0.000 2.179 160 I HA -0.336 3.833 4.170 -0.002 0.000 0.242 160 I C 2.346 178.561 176.117 0.165 0.000 1.088 160 I CA 0.963 62.352 61.300 0.149 0.000 1.357 160 I CB -0.334 37.703 38.000 0.062 0.000 1.051 160 I HN 0.354 nan 8.210 nan 0.000 0.409 161 M N -0.070 119.591 119.600 0.102 0.000 2.202 161 M HA -0.253 4.225 4.480 -0.002 0.000 0.262 161 M C 2.237 178.566 176.300 0.048 0.000 1.063 161 M CA 1.739 57.080 55.300 0.068 0.000 1.097 161 M CB -1.186 31.442 32.600 0.047 0.000 1.382 161 M HN 0.349 nan 8.290 nan 0.000 0.413 162 Q N -1.332 118.487 119.800 0.031 0.000 2.167 162 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 162 Q C 1.892 177.785 176.000 -0.180 0.000 0.970 162 Q CA 1.284 57.028 55.803 -0.098 0.000 0.855 162 Q CB -0.096 28.536 28.738 -0.177 0.000 0.911 162 Q HN 0.434 nan 8.270 nan 0.000 0.438 163 F N 0.179 120.128 119.950 -0.003 0.000 2.220 163 F HA -0.009 4.517 4.527 -0.002 0.000 0.290 163 F C 2.115 177.911 175.800 -0.008 0.000 1.080 163 F CA 0.607 58.604 58.000 -0.006 0.000 1.318 163 F CB -0.065 38.929 39.000 -0.009 0.000 1.063 163 F HN 0.026 nan 8.300 nan 0.000 0.498 164 I N -1.647 119.028 120.570 0.174 0.000 3.111 164 I HA -0.052 4.117 4.170 -0.002 0.000 0.272 164 I C 1.844 177.991 176.117 0.049 0.000 1.268 164 I CA 1.292 62.647 61.300 0.091 0.000 1.467 164 I CB -1.023 37.017 38.000 0.066 0.000 1.087 164 I HN 0.118 nan 8.210 nan 0.000 0.467 165 T N -1.355 113.219 114.554 0.034 0.000 2.995 165 T HA 0.053 4.402 4.350 -0.002 0.000 0.269 165 T C 1.155 175.858 174.700 0.005 0.000 1.091 165 T CA 0.133 62.240 62.100 0.013 0.000 1.128 165 T CB -0.659 68.210 68.868 0.001 0.000 0.891 165 T HN 0.252 nan 8.240 nan 0.000 0.492 166 R N 2.019 122.523 120.500 0.007 0.000 2.401 166 R HA 0.264 4.603 4.340 -0.002 0.000 0.299 166 R C 1.587 177.894 176.300 0.011 0.000 1.064 166 R CA 0.015 56.116 56.100 0.003 0.000 1.000 166 R CB 0.273 30.574 30.300 0.002 0.000 0.973 166 R HN 0.545 nan 8.270 nan 0.000 0.438 167 E N 1.334 121.537 120.200 0.004 0.000 2.160 167 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 167 E C 2.304 178.907 176.600 0.006 0.000 0.991 167 E CA 1.677 58.080 56.400 0.004 0.000 0.810 167 E CB -0.555 29.145 29.700 0.000 0.000 0.742 167 E HN 0.886 nan 8.360 nan 0.000 0.466 168 N N -0.590 118.115 118.700 0.009 0.000 2.398 168 N HA 0.024 4.763 4.740 -0.002 0.000 0.188 168 N C 0.754 176.275 175.510 0.018 0.000 1.122 168 N CA 0.690 53.746 53.050 0.010 0.000 0.866 168 N CB -0.398 38.095 38.487 0.010 0.000 0.970 168 N HN 0.357 nan 8.380 nan 0.000 0.462 169 C N 1.365 120.680 119.300 0.026 0.000 2.394 169 C HA 0.706 5.165 4.460 -0.002 0.000 0.362 169 C C 0.136 175.139 174.990 0.021 0.000 1.268 169 C CA -1.218 57.823 59.018 0.038 0.000 1.828 169 C CB -1.279 26.503 27.740 0.070 0.000 2.442 169 C HN 0.592 nan 8.230 nan 0.000 0.549 170 L N 8.099 129.329 121.223 0.011 0.000 2.290 170 L HA 0.580 4.919 4.340 -0.002 0.000 0.284 170 L C -0.214 176.650 176.870 -0.010 0.000 1.078 170 L CA 0.138 54.976 54.840 -0.003 0.000 0.815 170 L CB 0.707 42.762 42.059 -0.007 0.000 1.162 170 L HN 0.632 nan 8.230 nan 0.000 0.435 171 I N 5.920 126.480 120.570 -0.017 0.000 2.315 171 I HA 0.195 4.364 4.170 -0.002 0.000 0.291 171 I C -0.604 175.490 176.117 -0.039 0.000 1.006 171 I CA -0.483 60.803 61.300 -0.024 0.000 1.265 171 I CB 1.155 39.145 38.000 -0.017 0.000 1.387 171 I HN 0.388 nan 8.210 nan 0.000 0.475 172 L N 7.013 128.208 121.223 -0.046 0.000 2.287 172 L HA 0.443 4.782 4.340 -0.002 0.000 0.280 172 L C 0.438 177.281 176.870 -0.045 0.000 1.055 172 L CA -0.211 54.599 54.840 -0.051 0.000 0.863 172 L CB 0.758 42.776 42.059 -0.069 0.000 1.245 172 L HN 0.690 nan 8.230 nan 0.000 0.432 173 A N 5.106 127.903 122.820 -0.038 0.000 2.671 173 A HA 0.482 4.800 4.320 -0.002 0.000 0.306 173 A C -0.197 177.391 177.584 0.008 0.000 1.473 173 A CA -0.383 51.644 52.037 -0.017 0.000 1.155 173 A CB -0.392 18.598 19.000 -0.018 0.000 1.123 173 A HN 0.373 nan 8.150 nan 0.000 0.545 174 V N 3.351 123.263 119.914 -0.003 0.000 2.406 174 V HA 0.430 4.549 4.120 -0.002 0.000 0.272 174 V C 0.325 176.428 176.094 0.016 0.000 1.043 174 V CA 0.087 62.390 62.300 0.004 0.000 0.915 174 V CB 0.960 32.767 31.823 -0.026 0.000 0.988 174 V HN 0.805 nan 8.190 nan 0.000 0.466 175 T N 7.360 121.936 114.554 0.036 0.000 2.879 175 T HA 0.433 4.782 4.350 -0.002 0.000 0.290 175 T C -2.815 171.897 174.700 0.019 0.000 0.993 175 T CA -1.290 60.829 62.100 0.031 0.000 0.975 175 T CB 2.141 71.043 68.868 0.055 0.000 0.981 175 T HN 0.352 nan 8.240 nan 0.000 0.439 176 P HA 0.282 nan 4.420 nan 0.000 0.271 176 P C 0.351 177.652 177.300 0.001 0.000 1.216 176 P CA -0.318 62.780 63.100 -0.003 0.000 0.776 176 P CB 0.540 32.234 31.700 -0.010 0.000 0.881 177 A N 3.404 126.223 122.820 -0.001 0.000 2.014 177 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 177 A C 1.395 178.990 177.584 0.017 0.000 1.163 177 A CA 1.170 53.212 52.037 0.008 0.000 0.652 177 A CB -1.104 17.906 19.000 0.016 0.000 0.808 177 A HN 0.668 nan 8.150 nan 0.000 0.449 178 N N 0.674 119.381 118.700 0.011 0.000 2.421 178 N HA -0.012 4.727 4.740 -0.002 0.000 0.201 178 N C 0.197 175.713 175.510 0.009 0.000 1.198 178 N CA 0.948 54.007 53.050 0.014 0.000 0.838 178 N CB -0.789 37.703 38.487 0.009 0.000 1.011 178 N HN 0.429 nan 8.380 nan 0.000 0.463 179 T N -3.879 110.679 114.554 0.007 0.000 2.924 179 T HA 0.252 4.601 4.350 -0.002 0.000 0.291 179 T C -0.766 173.938 174.700 0.007 0.000 1.045 179 T CA -1.004 61.099 62.100 0.006 0.000 1.015 179 T CB 2.117 70.987 68.868 0.003 0.000 1.103 179 T HN -0.032 nan 8.240 nan 0.000 0.496 180 D N 1.043 121.447 120.400 0.007 0.000 2.343 180 D HA 0.066 4.704 4.640 -0.002 0.000 0.255 180 D C 0.994 177.298 176.300 0.007 0.000 1.187 180 D CA -0.330 53.674 54.000 0.006 0.000 0.875 180 D CB 1.298 42.103 40.800 0.008 0.000 1.136 180 D HN 0.504 nan 8.370 nan 0.000 0.469 181 L N 5.366 126.589 121.223 -0.000 0.000 2.131 181 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 181 L C 2.216 179.099 176.870 0.022 0.000 1.092 181 L CA 1.889 56.731 54.840 0.004 0.000 0.759 181 L CB -0.376 41.664 42.059 -0.032 0.000 0.903 181 L HN 0.568 nan 8.230 nan 0.000 0.435 182 A N -0.997 121.833 122.820 0.017 0.000 2.070 182 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 182 A C 1.999 179.598 177.584 0.024 0.000 1.159 182 A CA 1.667 53.718 52.037 0.023 0.000 0.656 182 A CB -0.673 18.338 19.000 0.018 0.000 0.800 182 A HN 0.601 nan 8.150 nan 0.000 0.453 183 N N 0.023 118.735 118.700 0.020 0.000 2.322 183 N HA 0.014 4.753 4.740 -0.002 0.000 0.194 183 N C 0.093 175.615 175.510 0.019 0.000 1.126 183 N CA 0.182 53.242 53.050 0.018 0.000 0.845 183 N CB 0.094 38.589 38.487 0.013 0.000 0.976 183 N HN 0.300 nan 8.380 nan 0.000 0.475 184 S N 0.902 116.618 115.700 0.027 0.000 2.481 184 S HA 0.015 4.484 4.470 -0.002 0.000 0.282 184 S C 1.015 175.630 174.600 0.026 0.000 1.243 184 S CA -0.317 57.901 58.200 0.029 0.000 1.078 184 S CB 0.476 63.705 63.200 0.048 0.000 0.916 184 S HN 0.149 nan 8.310 nan 0.000 0.495 185 D N 4.515 124.925 120.400 0.016 0.000 2.219 185 D HA -0.061 4.577 4.640 -0.002 0.000 0.205 185 D C 2.033 178.341 176.300 0.014 0.000 0.970 185 D CA 1.193 55.200 54.000 0.012 0.000 0.851 185 D CB -0.047 40.754 40.800 0.001 0.000 0.943 185 D HN 0.698 nan 8.370 nan 0.000 0.488 186 A N 1.186 124.014 122.820 0.014 0.000 1.858 186 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 186 A C 2.376 179.971 177.584 0.019 0.000 1.190 186 A CA 0.873 52.917 52.037 0.012 0.000 0.617 186 A CB -0.767 18.241 19.000 0.013 0.000 0.827 186 A HN 0.167 nan 8.150 nan 0.000 0.443 187 L N -0.704 120.540 121.223 0.035 0.000 2.093 187 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 187 L C 2.672 179.560 176.870 0.030 0.000 1.085 187 L CA 1.851 56.714 54.840 0.039 0.000 0.755 187 L CB -0.494 41.608 42.059 0.071 0.000 0.904 187 L HN 0.503 nan 8.230 nan 0.000 0.435 188 K N 0.817 121.235 120.400 0.030 0.000 2.057 188 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 188 K C 2.155 178.769 176.600 0.024 0.000 1.049 188 K CA 1.357 57.661 56.287 0.027 0.000 0.931 188 K CB -0.043 32.474 32.500 0.028 0.000 0.714 188 K HN 0.224 nan 8.250 nan 0.000 0.440 189 L N 0.272 121.509 121.223 0.022 0.000 2.156 189 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 189 L C 2.530 179.410 176.870 0.017 0.000 1.095 189 L CA 1.021 55.874 54.840 0.022 0.000 0.770 189 L CB -0.307 41.765 42.059 0.021 0.000 0.914 189 L HN 0.274 nan 8.230 nan 0.000 0.439 190 A N 0.330 123.157 122.820 0.011 0.000 1.929 190 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 190 A C 2.596 180.182 177.584 0.004 0.000 1.176 190 A CA 1.939 53.978 52.037 0.003 0.000 0.628 190 A CB -0.595 18.400 19.000 -0.009 0.000 0.816 190 A HN 0.316 nan 8.150 nan 0.000 0.444 191 K N 0.225 120.630 120.400 0.009 0.000 2.148 191 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 191 K C 1.757 178.363 176.600 0.011 0.000 1.050 191 K CA 1.545 57.838 56.287 0.010 0.000 0.942 191 K CB -0.654 31.856 32.500 0.016 0.000 0.724 191 K HN 0.737 nan 8.250 nan 0.000 0.446 192 E N 0.158 120.367 120.200 0.014 0.000 2.023 192 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 192 E C 2.176 178.783 176.600 0.013 0.000 1.003 192 E CA 2.014 58.423 56.400 0.015 0.000 0.809 192 E CB -0.168 29.544 29.700 0.020 0.000 0.755 192 E HN 0.501 nan 8.360 nan 0.000 0.449 193 V N -1.403 118.518 119.914 0.013 0.000 2.788 193 V HA 0.006 4.125 4.120 -0.002 0.000 0.251 193 V C 0.529 176.627 176.094 0.007 0.000 1.068 193 V CA 1.098 63.405 62.300 0.011 0.000 1.090 193 V CB 0.159 31.991 31.823 0.015 0.000 0.710 193 V HN 0.049 nan 8.190 nan 0.000 0.467 194 D N 0.223 120.625 120.400 0.004 0.000 2.400 194 D HA 0.410 5.049 4.640 -0.002 0.000 0.272 194 D C -1.987 174.312 176.300 -0.002 0.000 1.220 194 D CA -1.854 52.146 54.000 -0.001 0.000 0.897 194 D CB 1.702 42.499 40.800 -0.006 0.000 1.134 194 D HN 0.116 nan 8.370 nan 0.000 0.507 195 P HA -0.090 nan 4.420 nan 0.000 0.216 195 P C 1.557 178.857 177.300 0.000 0.000 1.153 195 P CA 1.392 64.493 63.100 0.003 0.000 0.844 195 P CB 0.244 31.947 31.700 0.005 0.000 0.787 196 Q N -0.321 119.478 119.800 -0.002 0.000 2.364 196 Q HA 0.175 4.514 4.340 -0.002 0.000 0.207 196 Q C 1.625 177.619 176.000 -0.011 0.000 0.970 196 Q CA 1.505 57.306 55.803 -0.004 0.000 0.888 196 Q CB -1.669 27.067 28.738 -0.003 0.000 0.951 196 Q HN 0.342 nan 8.270 nan 0.000 0.469 197 G N -0.597 108.193 108.800 -0.017 0.000 2.147 197 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 197 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 197 G C 0.907 175.788 174.900 -0.033 0.000 1.005 197 G CA 0.450 45.530 45.100 -0.032 0.000 0.713 197 G HN 0.654 nan 8.290 nan 0.000 0.515 198 L N -0.786 120.424 121.223 -0.022 0.000 2.201 198 L HA 0.059 4.397 4.340 -0.002 0.000 0.212 198 L C 2.398 179.254 176.870 -0.023 0.000 1.105 198 L CA 1.894 56.722 54.840 -0.019 0.000 0.775 198 L CB -0.211 41.841 42.059 -0.012 0.000 0.913 198 L HN 0.571 nan 8.230 nan 0.000 0.440 199 R N -1.319 119.167 120.500 -0.024 0.000 2.698 199 R HA 0.320 4.659 4.340 -0.002 0.000 0.422 199 R C -0.772 175.508 176.300 -0.034 0.000 1.073 199 R CA -0.211 55.874 56.100 -0.024 0.000 1.054 199 R CB 0.006 30.298 30.300 -0.013 0.000 1.373 199 R HN -0.154 nan 8.270 nan 0.000 0.593 200 T N 1.896 116.419 114.554 -0.052 0.000 2.840 200 T HA 0.504 4.852 4.350 -0.002 0.000 0.287 200 T C -0.448 174.184 174.700 -0.113 0.000 0.991 200 T CA -0.416 61.639 62.100 -0.075 0.000 0.964 200 T CB 1.688 70.510 68.868 -0.077 0.000 0.954 200 T HN 0.187 nan 8.240 nan 0.000 0.438 201 I N 2.328 122.831 120.570 -0.112 0.000 2.389 201 I HA 0.492 4.660 4.170 -0.002 0.000 0.288 201 I C 0.913 176.932 176.117 -0.163 0.000 0.999 201 I CA -0.908 60.310 61.300 -0.137 0.000 1.129 201 I CB 1.728 39.683 38.000 -0.075 0.000 1.288 201 I HN 0.705 nan 8.210 nan 0.000 0.444 202 G N 5.667 114.279 108.800 -0.313 0.000 2.380 202 G HA2 0.485 4.443 3.960 -0.002 0.000 0.262 202 G HA3 0.485 4.443 3.960 -0.002 0.000 0.262 202 G C -0.525 174.389 174.900 0.023 0.000 1.243 202 G CA -0.182 44.770 45.100 -0.246 0.000 0.865 202 G HN 0.362 nan 8.290 nan 0.000 0.513 203 V N 4.356 124.320 119.914 0.084 0.000 2.409 203 V HA 0.328 4.447 4.120 -0.002 0.000 0.291 203 V C -0.384 175.778 176.094 0.112 0.000 1.020 203 V CA -0.857 61.498 62.300 0.090 0.000 0.848 203 V CB 1.493 33.341 31.823 0.042 0.000 0.990 203 V HN 0.543 nan 8.190 nan 0.000 0.430 204 I N 5.006 125.643 120.570 0.113 0.000 2.354 204 I HA 0.410 4.578 4.170 -0.002 0.000 0.286 204 I C 0.711 176.857 176.117 0.049 0.000 1.007 204 I CA 0.030 61.374 61.300 0.072 0.000 1.167 204 I CB 1.549 39.574 38.000 0.042 0.000 1.320 204 I HN 0.761 nan 8.210 nan 0.000 0.458 205 T N 2.072 116.639 114.554 0.022 0.000 2.910 205 T HA 0.454 4.802 4.350 -0.002 0.000 0.279 205 T C 0.451 175.130 174.700 -0.036 0.000 0.989 205 T CA -0.735 61.362 62.100 -0.005 0.000 0.968 205 T CB 1.189 70.050 68.868 -0.013 0.000 1.135 205 T HN 0.557 nan 8.240 nan 0.000 0.562 206 K N -0.134 120.221 120.400 -0.075 0.000 3.035 206 K HA -0.159 4.160 4.320 -0.002 0.000 0.262 206 K C 0.892 177.431 176.600 -0.102 0.000 1.024 206 K CA 0.363 56.593 56.287 -0.095 0.000 0.748 206 K CB -1.910 30.558 32.500 -0.054 0.000 1.247 206 K HN 0.531 nan 8.250 nan 0.000 0.482 207 L N 0.627 121.754 121.223 -0.161 0.000 2.275 207 L HA -0.170 4.168 4.340 -0.002 0.000 0.215 207 L C 2.278 179.098 176.870 -0.083 0.000 1.119 207 L CA 1.534 56.321 54.840 -0.087 0.000 0.790 207 L CB -0.236 41.782 42.059 -0.067 0.000 0.919 207 L HN 0.379 nan 8.230 nan 0.000 0.443 208 D N -0.146 120.014 120.400 -0.400 0.000 2.317 208 D HA -0.143 4.495 4.640 -0.002 0.000 0.211 208 D C 1.729 178.009 176.300 -0.033 0.000 0.966 208 D CA 0.762 54.598 54.000 -0.273 0.000 0.876 208 D CB -0.075 40.450 40.800 -0.459 0.000 0.927 208 D HN 0.354 nan 8.370 nan 0.000 0.519 209 L N -0.226 120.974 121.223 -0.039 0.000 2.611 209 L HA 0.228 4.567 4.340 -0.002 0.000 0.229 209 L C 1.030 177.920 176.870 0.033 0.000 1.137 209 L CA -0.236 54.602 54.840 -0.004 0.000 0.901 209 L CB -0.193 41.851 42.059 -0.025 0.000 1.098 209 L HN -0.153 nan 8.230 nan 0.000 0.456 210 M N 0.367 120.012 119.600 0.074 0.000 2.243 210 M HA 0.026 4.504 4.480 -0.002 0.000 0.341 210 M C 0.115 176.465 176.300 0.083 0.000 1.130 210 M CA -0.023 55.331 55.300 0.090 0.000 1.162 210 M CB 0.512 33.198 32.600 0.144 0.000 1.497 210 M HN -0.060 nan 8.290 nan 0.000 0.456 211 D N 2.335 122.772 120.400 0.061 0.000 2.455 211 D HA 0.161 4.799 4.640 -0.002 0.000 0.241 211 D C 0.104 176.436 176.300 0.053 0.000 1.138 211 D CA 0.397 54.426 54.000 0.047 0.000 0.877 211 D CB 0.759 41.579 40.800 0.034 0.000 1.187 211 D HN 0.614 nan 8.370 nan 0.000 0.451 212 E N 1.742 121.966 120.200 0.040 0.000 2.480 212 E HA 0.427 4.776 4.350 -0.002 0.000 0.258 212 E C 1.284 177.897 176.600 0.022 0.000 0.984 212 E CA 0.023 56.441 56.400 0.030 0.000 0.930 212 E CB -0.115 29.595 29.700 0.016 0.000 0.936 212 E HN 1.047 nan 8.360 nan 0.000 0.466 213 G N 1.601 110.412 108.800 0.018 0.000 2.159 213 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.227 213 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.227 213 G C 0.592 175.506 174.900 0.023 0.000 0.986 213 G CA 0.824 45.930 45.100 0.011 0.000 0.651 213 G HN 1.904 nan 8.290 nan 0.000 0.523 214 T N -1.652 112.929 114.554 0.045 0.000 2.901 214 T HA 0.772 5.120 4.350 -0.002 0.000 0.293 214 T C -0.968 173.791 174.700 0.099 0.000 1.084 214 T CA 0.308 62.444 62.100 0.061 0.000 1.008 214 T CB 2.968 71.872 68.868 0.059 0.000 1.170 214 T HN 0.893 nan 8.240 nan 0.000 0.509 215 D N -0.762 119.702 120.400 0.105 0.000 2.639 215 D HA 0.565 5.203 4.640 -0.002 0.000 0.271 215 D C -0.495 175.918 176.300 0.188 0.000 1.254 215 D CA -0.936 53.157 54.000 0.155 0.000 0.810 215 D CB 0.912 41.732 40.800 0.033 0.000 1.351 215 D HN 0.779 nan 8.370 nan 0.000 0.427 216 A N -0.037 122.976 122.820 0.322 0.000 2.713 216 A HA 0.259 4.578 4.320 -0.002 0.000 0.296 216 A C 1.566 179.273 177.584 0.205 0.000 1.255 216 A CA -0.286 51.855 52.037 0.173 0.000 0.955 216 A CB -0.521 18.517 19.000 0.062 0.000 1.149 216 A HN 0.532 nan 8.150 nan 0.000 0.538 217 R N 1.194 121.880 120.500 0.310 0.000 2.094 217 R HA -0.231 4.107 4.340 -0.002 0.000 0.239 217 R C 1.550 177.929 176.300 0.133 0.000 1.137 217 R CA 2.535 58.801 56.100 0.277 0.000 0.943 217 R CB -0.207 30.217 30.300 0.206 0.000 0.850 217 R HN 0.601 nan 8.270 nan 0.000 0.433 218 D N -0.348 120.096 120.400 0.073 0.000 2.218 218 D HA -0.120 4.518 4.640 -0.002 0.000 0.204 218 D C 1.882 178.161 176.300 -0.036 0.000 0.976 218 D CA 0.891 54.907 54.000 0.026 0.000 0.853 218 D CB -0.406 40.405 40.800 0.018 0.000 0.939 218 D HN 0.229 nan 8.370 nan 0.000 0.481 219 V N 0.665 120.521 119.914 -0.096 0.000 2.302 219 V HA -0.114 4.005 4.120 -0.002 0.000 0.243 219 V C 2.649 178.535 176.094 -0.348 0.000 1.036 219 V CA 1.031 63.153 62.300 -0.297 0.000 1.020 219 V CB -0.483 31.151 31.823 -0.314 0.000 0.657 219 V HN 0.162 nan 8.190 nan 0.000 0.453 220 L N -0.321 120.804 121.223 -0.165 0.000 2.376 220 L HA -0.072 4.267 4.340 -0.002 0.000 0.219 220 L C 2.126 178.995 176.870 -0.000 0.000 1.133 220 L CA 1.121 55.913 54.840 -0.080 0.000 0.816 220 L CB -0.409 41.589 42.059 -0.100 0.000 0.933 220 L HN 0.392 nan 8.230 nan 0.000 0.449 221 E N -0.310 119.904 120.200 0.022 0.000 2.489 221 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 221 E C 0.013 176.654 176.600 0.068 0.000 1.057 221 E CA -0.191 56.241 56.400 0.052 0.000 0.866 221 E CB 0.163 29.916 29.700 0.088 0.000 0.916 221 E HN 0.294 nan 8.360 nan 0.000 0.500 222 N N 0.550 119.304 118.700 0.090 0.000 2.783 222 N HA -0.198 4.541 4.740 -0.002 0.000 0.247 222 N C 0.067 175.638 175.510 0.102 0.000 1.089 222 N CA 0.808 53.960 53.050 0.169 0.000 0.690 222 N CB -0.716 37.880 38.487 0.181 0.000 0.991 222 N HN 0.192 nan 8.380 nan 0.000 0.552 223 K N -0.860 119.570 120.400 0.051 0.000 2.286 223 K HA 0.185 4.503 4.320 -0.002 0.000 0.203 223 K C 1.613 178.231 176.600 0.029 0.000 1.078 223 K CA 0.314 56.625 56.287 0.041 0.000 0.957 223 K CB 0.035 32.556 32.500 0.034 0.000 1.018 223 K HN 0.092 nan 8.250 nan 0.000 0.484 224 L N 0.987 122.210 121.223 0.000 0.000 2.056 224 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 224 L C 0.430 177.311 176.870 0.020 0.000 1.078 224 L CA 1.658 56.496 54.840 -0.004 0.000 0.749 224 L CB 0.211 42.249 42.059 -0.036 0.000 0.901 224 L HN 0.047 nan 8.230 nan 0.000 0.433 225 L N 0.242 121.491 121.223 0.043 0.000 2.514 225 L HA 0.340 4.678 4.340 -0.002 0.000 0.257 225 L C -2.349 174.648 176.870 0.212 0.000 1.101 225 L CA -1.684 53.222 54.840 0.111 0.000 0.911 225 L CB 1.227 43.360 42.059 0.123 0.000 1.162 225 L HN -0.070 nan 8.230 nan 0.000 0.477 226 P HA 0.191 nan 4.420 nan 0.000 0.268 226 P C -0.828 176.538 177.300 0.111 0.000 1.204 226 P CA 0.232 63.426 63.100 0.155 0.000 0.768 226 P CB 0.704 32.457 31.700 0.088 0.000 0.842 227 L N 2.830 124.092 121.223 0.066 0.000 2.342 227 L HA 0.457 4.796 4.340 -0.002 0.000 0.271 227 L C 1.920 178.764 176.870 -0.043 0.000 1.008 227 L CA -0.877 53.927 54.840 -0.060 0.000 0.818 227 L CB 2.041 43.935 42.059 -0.275 0.000 1.296 227 L HN 0.355 nan 8.230 nan 0.000 0.427 228 R N 1.056 121.531 120.500 -0.042 0.000 2.103 228 R HA -0.114 4.225 4.340 -0.002 0.000 0.242 228 R C 1.509 177.788 176.300 -0.034 0.000 1.142 228 R CA 1.823 57.907 56.100 -0.027 0.000 0.960 228 R CB 0.133 30.418 30.300 -0.025 0.000 0.858 228 R HN 0.563 nan 8.270 nan 0.000 0.439 229 R N -0.696 119.765 120.500 -0.065 0.000 2.312 229 R HA 0.176 4.515 4.340 -0.002 0.000 0.205 229 R C 0.815 177.071 176.300 -0.073 0.000 0.904 229 R CA 0.306 56.368 56.100 -0.063 0.000 1.052 229 R CB 0.845 31.102 30.300 -0.072 0.000 1.014 229 R HN 0.424 nan 8.270 nan 0.000 0.503 230 G N 0.558 109.291 108.800 -0.110 0.000 2.645 230 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.239 230 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.239 230 G C -0.979 173.768 174.900 -0.255 0.000 1.331 230 G CA -0.495 44.557 45.100 -0.080 0.000 0.890 230 G HN 0.208 nan 8.290 nan 0.000 0.572 231 Y N -1.450 118.849 120.300 -0.002 0.000 2.446 231 Y HA 0.587 5.136 4.550 -0.003 0.000 0.345 231 Y C 0.420 176.311 175.900 -0.016 0.000 0.984 231 Y CA -0.843 57.253 58.100 -0.008 0.000 1.058 231 Y CB 2.541 40.991 38.460 -0.016 0.000 1.220 231 Y HN 0.469 nan 8.280 nan 0.000 0.455 232 V N 2.292 122.288 119.914 0.136 0.000 2.378 232 V HA 0.606 4.725 4.120 -0.002 0.000 0.288 232 V C 0.292 176.420 176.094 0.057 0.000 1.016 232 V CA -0.975 61.373 62.300 0.080 0.000 0.840 232 V CB 1.358 33.253 31.823 0.120 0.000 0.994 232 V HN 0.962 nan 8.190 nan 0.000 0.431 233 G N 3.559 112.333 108.800 -0.043 0.000 2.370 233 G HA2 0.580 4.539 3.960 -0.002 0.000 0.272 233 G HA3 0.580 4.539 3.960 -0.002 0.000 0.272 233 G C -0.386 174.641 174.900 0.211 0.000 1.208 233 G CA -0.197 44.938 45.100 0.059 0.000 0.856 233 G HN 1.044 nan 8.290 nan 0.000 0.500 234 V N 0.128 120.202 119.914 0.266 0.000 2.962 234 V HA 0.818 4.936 4.120 -0.002 0.000 0.313 234 V C -0.672 175.494 176.094 0.120 0.000 1.099 234 V CA -1.087 61.364 62.300 0.252 0.000 0.971 234 V CB 2.065 33.979 31.823 0.151 0.000 1.028 234 V HN 0.518 nan 8.190 nan 0.000 0.430 235 V N 4.148 124.085 119.914 0.038 0.000 2.398 235 V HA 0.481 4.599 4.120 -0.002 0.000 0.282 235 V C -0.252 175.788 176.094 -0.090 0.000 1.014 235 V CA -0.550 61.647 62.300 -0.171 0.000 0.838 235 V CB 0.810 32.337 31.823 -0.495 0.000 1.018 235 V HN 1.004 nan 8.190 nan 0.000 0.432 236 N N 3.087 121.743 118.700 -0.074 0.000 2.405 236 N HA 0.461 5.199 4.740 -0.002 0.000 0.269 236 N C 0.108 175.580 175.510 -0.063 0.000 1.249 236 N CA -0.738 52.286 53.050 -0.043 0.000 0.974 236 N CB 1.033 39.502 38.487 -0.030 0.000 1.204 236 N HN 0.450 nan 8.380 nan 0.000 0.565 237 R N 0.273 120.748 120.500 -0.043 0.000 2.491 237 R HA 0.109 4.447 4.340 -0.002 0.000 0.283 237 R C 0.730 177.001 176.300 -0.048 0.000 1.072 237 R CA -0.209 55.865 56.100 -0.042 0.000 1.048 237 R CB 0.372 30.656 30.300 -0.027 0.000 0.983 237 R HN 0.670 nan 8.270 nan 0.000 0.450 238 S N 1.516 117.187 115.700 -0.049 0.000 2.606 238 S HA -0.064 4.405 4.470 -0.002 0.000 0.257 238 S C 1.080 175.660 174.600 -0.034 0.000 1.327 238 S CA -0.578 57.595 58.200 -0.045 0.000 0.984 238 S CB 1.018 64.193 63.200 -0.042 0.000 0.941 238 S HN 0.674 nan 8.310 nan 0.000 0.576 239 Q N 1.046 120.828 119.800 -0.030 0.000 2.124 239 Q HA -0.027 4.312 4.340 -0.002 0.000 0.202 239 Q C 2.461 178.449 176.000 -0.019 0.000 0.977 239 Q CA 2.633 58.422 55.803 -0.024 0.000 0.850 239 Q CB -1.155 27.570 28.738 -0.022 0.000 0.901 239 Q HN 0.893 nan 8.270 nan 0.000 0.429 240 K N 0.666 121.056 120.400 -0.017 0.000 2.032 240 K HA -0.178 4.140 4.320 -0.002 0.000 0.209 240 K C 1.766 178.359 176.600 -0.012 0.000 1.048 240 K CA 1.816 58.096 56.287 -0.013 0.000 0.927 240 K CB -1.279 31.213 32.500 -0.012 0.000 0.712 240 K HN 0.471 nan 8.250 nan 0.000 0.441 241 D N 0.249 120.640 120.400 -0.015 0.000 2.144 241 D HA -0.065 4.574 4.640 -0.002 0.000 0.199 241 D C 1.936 178.230 176.300 -0.010 0.000 0.984 241 D CA 1.318 55.310 54.000 -0.013 0.000 0.834 241 D CB -0.125 40.664 40.800 -0.019 0.000 0.955 241 D HN 0.542 nan 8.370 nan 0.000 0.465 242 I N 1.188 121.750 120.570 -0.013 0.000 2.193 242 I HA -0.210 3.958 4.170 -0.002 0.000 0.240 242 I C 1.828 177.943 176.117 -0.004 0.000 1.084 242 I CA 0.992 62.286 61.300 -0.010 0.000 1.365 242 I CB -0.088 37.902 38.000 -0.016 0.000 1.064 242 I HN -0.175 nan 8.210 nan 0.000 0.410 243 D N 0.840 121.237 120.400 -0.005 0.000 2.218 243 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 243 D C 2.037 178.338 176.300 0.001 0.000 0.976 243 D CA 1.351 55.350 54.000 -0.001 0.000 0.853 243 D CB -0.339 40.459 40.800 -0.004 0.000 0.939 243 D HN 0.412 nan 8.370 nan 0.000 0.481 244 G N -0.475 108.324 108.800 -0.000 0.000 2.985 244 G HA2 0.107 4.065 3.960 -0.002 0.000 0.209 244 G HA3 0.107 4.065 3.960 -0.002 0.000 0.209 244 G C 0.905 175.807 174.900 0.004 0.000 1.165 244 G CA 0.623 45.724 45.100 0.002 0.000 0.776 244 G HN 0.407 nan 8.290 nan 0.000 0.541 245 K N 0.072 120.475 120.400 0.005 0.000 3.096 245 K HA -0.253 4.066 4.320 -0.002 0.000 0.266 245 K C 0.409 177.013 176.600 0.006 0.000 1.043 245 K CA 1.619 57.911 56.287 0.009 0.000 0.758 245 K CB -2.611 29.898 32.500 0.014 0.000 1.260 245 K HN 0.709 nan 8.250 nan 0.000 0.481 246 K N 1.166 121.567 120.400 0.001 0.000 2.350 246 K HA 0.214 4.533 4.320 -0.002 0.000 0.279 246 K C -0.392 176.206 176.600 -0.003 0.000 1.027 246 K CA -0.361 55.925 56.287 -0.001 0.000 0.969 246 K CB 0.425 32.922 32.500 -0.004 0.000 0.954 246 K HN 0.457 nan 8.250 nan 0.000 0.474 247 D N 2.997 123.394 120.400 -0.005 0.000 2.378 247 D HA -0.014 4.624 4.640 -0.002 0.000 0.238 247 D C 1.289 177.580 176.300 -0.015 0.000 1.180 247 D CA 0.141 54.134 54.000 -0.013 0.000 0.895 247 D CB 0.662 41.452 40.800 -0.017 0.000 1.192 247 D HN 0.465 nan 8.370 nan 0.000 0.438 248 I N 0.858 121.414 120.570 -0.024 0.000 2.617 248 I HA -0.212 3.957 4.170 -0.002 0.000 0.256 248 I C 2.402 178.506 176.117 -0.021 0.000 1.167 248 I CA 0.477 61.766 61.300 -0.019 0.000 1.469 248 I CB 0.021 38.007 38.000 -0.022 0.000 1.098 248 I HN 0.149 nan 8.210 nan 0.000 0.436 249 K N 1.041 121.421 120.400 -0.034 0.000 2.026 249 K HA -0.099 4.219 4.320 -0.002 0.000 0.208 249 K C 2.160 178.754 176.600 -0.010 0.000 1.048 249 K CA 1.391 57.660 56.287 -0.030 0.000 0.929 249 K CB -0.590 31.886 32.500 -0.040 0.000 0.713 249 K HN 0.471 nan 8.250 nan 0.000 0.439 250 A N 0.165 122.980 122.820 -0.007 0.000 2.015 250 A HA 0.182 4.501 4.320 -0.002 0.000 0.219 250 A C 2.428 180.015 177.584 0.006 0.000 1.163 250 A CA 1.801 53.839 52.037 0.001 0.000 0.646 250 A CB -0.844 18.156 19.000 -0.000 0.000 0.806 250 A HN 0.628 nan 8.150 nan 0.000 0.448 251 A N -0.501 122.321 122.820 0.002 0.000 1.873 251 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 251 A C 2.149 179.745 177.584 0.019 0.000 1.186 251 A CA 1.813 53.852 52.037 0.004 0.000 0.616 251 A CB -0.462 18.539 19.000 0.001 0.000 0.823 251 A HN 0.406 nan 8.150 nan 0.000 0.442 252 M N -0.575 119.040 119.600 0.025 0.000 2.159 252 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 252 M C 2.164 178.499 176.300 0.057 0.000 1.063 252 M CA 1.241 56.567 55.300 0.043 0.000 1.110 252 M CB -1.382 31.234 32.600 0.027 0.000 1.374 252 M HN 0.373 nan 8.290 nan 0.000 0.411 253 L N -0.206 121.042 121.223 0.042 0.000 2.056 253 L HA -0.116 4.222 4.340 -0.002 0.000 0.207 253 L C 2.730 179.638 176.870 0.065 0.000 1.078 253 L CA 1.039 55.909 54.840 0.050 0.000 0.749 253 L CB -0.687 41.393 42.059 0.034 0.000 0.901 253 L HN 0.261 nan 8.230 nan 0.000 0.433 254 A N -0.450 122.401 122.820 0.051 0.000 1.933 254 A HA -0.270 4.048 4.320 -0.002 0.000 0.218 254 A C 2.246 179.880 177.584 0.082 0.000 1.175 254 A CA 1.911 53.981 52.037 0.056 0.000 0.628 254 A CB -0.503 18.511 19.000 0.024 0.000 0.814 254 A HN 0.497 nan 8.150 nan 0.000 0.444 255 E N -0.536 119.709 120.200 0.075 0.000 2.051 255 E HA -0.267 4.082 4.350 -0.002 0.000 0.192 255 E C 2.257 179.006 176.600 0.249 0.000 0.991 255 E CA 1.423 57.888 56.400 0.109 0.000 0.799 255 E CB -0.106 29.670 29.700 0.127 0.000 0.748 255 E HN 0.427 nan 8.360 nan 0.000 0.449 256 R N 1.435 122.065 120.500 0.217 0.000 2.081 256 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 256 R C 2.220 178.645 176.300 0.209 0.000 1.131 256 R CA 2.020 58.259 56.100 0.231 0.000 0.960 256 R CB -0.359 30.025 30.300 0.140 0.000 0.856 256 R HN 0.067 nan 8.270 nan 0.000 0.436 257 K N -0.934 119.558 120.400 0.155 0.000 2.063 257 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 257 K C 1.958 178.641 176.600 0.139 0.000 1.048 257 K CA 1.711 58.073 56.287 0.124 0.000 0.928 257 K CB -0.397 32.161 32.500 0.096 0.000 0.713 257 K HN 0.213 nan 8.250 nan 0.000 0.442 258 F N 0.646 120.594 119.950 -0.002 0.000 2.095 258 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 258 F C 1.627 177.415 175.800 -0.020 0.000 1.104 258 F CA 1.705 59.661 58.000 -0.073 0.000 1.232 258 F CB -0.399 38.452 39.000 -0.248 0.000 0.987 258 F HN -0.004 nan 8.300 nan 0.000 0.475 259 F N -0.117 119.941 119.950 0.180 0.000 2.259 259 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 259 F C 2.113 177.948 175.800 0.058 0.000 1.088 259 F CA 0.788 58.853 58.000 0.108 0.000 1.358 259 F CB -0.362 38.720 39.000 0.137 0.000 1.040 259 F HN -0.045 nan 8.300 nan 0.000 0.505 260 L N -1.324 120.025 121.223 0.210 0.000 2.179 260 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 260 L C 2.240 179.146 176.870 0.059 0.000 1.096 260 L CA 0.879 55.793 54.840 0.123 0.000 0.779 260 L CB -0.513 41.606 42.059 0.099 0.000 0.922 260 L HN -0.014 nan 8.230 nan 0.000 0.443 261 S N -2.569 113.138 115.700 0.012 0.000 2.446 261 S HA -0.044 4.425 4.470 -0.002 0.000 0.225 261 S C 0.883 175.415 174.600 -0.114 0.000 1.016 261 S CA 0.029 58.201 58.200 -0.047 0.000 0.943 261 S CB -0.243 62.927 63.200 -0.050 0.000 0.786 261 S HN 0.325 nan 8.310 nan 0.000 0.508 262 H N 2.985 121.897 119.070 -0.263 0.000 2.899 262 H HA 0.108 4.662 4.556 -0.003 0.000 0.303 262 H C -2.033 173.158 175.328 -0.227 0.000 1.042 262 H CA -1.479 54.357 56.048 -0.353 0.000 1.479 262 H CB 1.193 30.599 29.762 -0.592 0.000 1.493 262 H HN 0.018 nan 8.280 nan 0.000 0.534 263 P HA -0.093 nan 4.420 nan 0.000 0.218 263 P C 0.930 178.211 177.300 -0.031 0.000 1.149 263 P CA 1.479 64.510 63.100 -0.115 0.000 0.817 263 P CB 0.248 31.839 31.700 -0.181 0.000 0.785 264 A N -2.319 120.501 122.820 0.001 0.000 2.123 264 A HA -0.033 4.286 4.320 -0.002 0.000 0.214 264 A C 1.345 178.961 177.584 0.054 0.000 1.152 264 A CA 0.814 52.798 52.037 -0.089 0.000 0.728 264 A CB -1.105 17.734 19.000 -0.269 0.000 0.814 264 A HN 0.264 nan 8.150 nan 0.000 0.464 265 Y N -2.304 118.161 120.300 0.274 0.000 2.426 265 Y HA 0.212 4.760 4.550 -0.003 0.000 0.249 265 Y C 2.096 178.101 175.900 0.176 0.000 1.103 265 Y CA -0.134 58.084 58.100 0.197 0.000 1.256 265 Y CB 0.150 38.729 38.460 0.199 0.000 1.208 265 Y HN 0.210 nan 8.280 nan 0.000 0.519 266 R N 1.477 122.164 120.500 0.312 0.000 2.113 266 R HA -0.241 4.098 4.340 -0.002 0.000 0.244 266 R C 2.125 178.529 176.300 0.174 0.000 1.142 266 R CA 2.402 58.623 56.100 0.202 0.000 0.953 266 R CB -0.576 29.803 30.300 0.132 0.000 0.860 266 R HN 0.510 nan 8.270 nan 0.000 0.438 267 H N 0.515 119.618 119.070 0.055 0.000 2.521 267 H HA -0.083 4.471 4.556 -0.003 0.000 0.286 267 H C 1.485 176.824 175.328 0.017 0.000 1.034 267 H CA 1.424 57.490 56.048 0.030 0.000 1.278 267 H CB -0.259 29.518 29.762 0.026 0.000 1.386 267 H HN 0.589 nan 8.280 nan 0.000 0.567 268 I N -3.392 116.939 120.570 -0.398 0.000 4.102 268 I HA 0.557 4.726 4.170 -0.002 0.000 0.325 268 I C 1.892 177.853 176.117 -0.261 0.000 1.471 268 I CA -0.091 60.987 61.300 -0.369 0.000 1.133 268 I CB 0.469 38.173 38.000 -0.494 0.000 1.184 268 I HN 0.053 nan 8.210 nan 0.000 0.451 269 A N 1.437 124.173 122.820 -0.139 0.000 2.032 269 A HA -0.203 4.116 4.320 -0.002 0.000 0.221 269 A C 1.748 179.210 177.584 -0.204 0.000 1.165 269 A CA 2.148 54.117 52.037 -0.113 0.000 0.645 269 A CB -0.504 18.524 19.000 0.047 0.000 0.807 269 A HN 0.512 nan 8.150 nan 0.000 0.453 270 D N -1.364 118.917 120.400 -0.197 0.000 2.355 270 D HA 0.011 4.650 4.640 -0.002 0.000 0.218 270 D C 1.713 177.751 176.300 -0.437 0.000 1.004 270 D CA 0.369 54.243 54.000 -0.209 0.000 0.880 270 D CB -0.092 40.637 40.800 -0.120 0.000 0.911 270 D HN 0.378 nan 8.370 nan 0.000 0.528 271 R N -0.414 119.738 120.500 -0.581 0.000 2.362 271 R HA 0.169 4.508 4.340 -0.002 0.000 0.227 271 R C 0.253 176.025 176.300 -0.880 0.000 0.905 271 R CA 0.064 55.599 56.100 -0.942 0.000 1.067 271 R CB 0.507 30.531 30.300 -0.460 0.000 1.078 271 R HN 0.053 nan 8.270 nan 0.000 0.516 272 M N -0.654 118.540 119.600 -0.678 0.000 2.724 272 M HA 0.445 4.924 4.480 -0.002 0.000 0.310 272 M C 0.283 176.303 176.300 -0.467 0.000 1.217 272 M CA -0.490 54.361 55.300 -0.748 0.000 0.894 272 M CB 1.485 33.138 32.600 -1.578 0.000 1.719 272 M HN 0.192 nan 8.290 nan 0.000 0.479 273 G N 0.597 109.199 108.800 -0.330 0.000 2.663 273 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.686 273 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.686 273 G C 0.182 175.137 174.900 0.093 0.000 1.246 273 G CA -0.248 44.893 45.100 0.068 0.000 0.795 273 G HN 0.704 nan 8.290 nan 0.000 0.627 274 T N 1.911 116.536 114.554 0.119 0.000 2.746 274 T HA -0.047 4.301 4.350 -0.002 0.000 0.267 274 T C 0.034 174.709 174.700 -0.042 0.000 1.039 274 T CA 2.389 64.538 62.100 0.082 0.000 1.142 274 T CB -0.735 68.203 68.868 0.117 0.000 0.866 274 T HN 0.446 nan 8.240 nan 0.000 0.444 275 P HA -0.149 nan 4.420 nan 0.000 0.215 275 P C 1.416 178.669 177.300 -0.078 0.000 1.153 275 P CA 1.072 64.122 63.100 -0.082 0.000 0.853 275 P CB -0.205 31.480 31.700 -0.025 0.000 0.788 276 H N -0.277 118.739 119.070 -0.090 0.000 2.387 276 H HA -0.103 4.452 4.556 -0.003 0.000 0.299 276 H C 1.815 177.094 175.328 -0.082 0.000 1.090 276 H CA 1.117 57.112 56.048 -0.088 0.000 1.332 276 H CB -0.481 29.222 29.762 -0.098 0.000 1.386 276 H HN -0.032 nan 8.280 nan 0.000 0.516 277 L N 1.365 122.504 121.223 -0.139 0.000 2.056 277 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 277 L C 2.572 179.339 176.870 -0.171 0.000 1.078 277 L CA 1.488 56.262 54.840 -0.109 0.000 0.749 277 L CB -0.597 41.520 42.059 0.098 0.000 0.901 277 L HN 0.247 nan 8.230 nan 0.000 0.433 278 Q N -0.460 119.134 119.800 -0.343 0.000 2.084 278 Q HA -0.282 4.056 4.340 -0.002 0.000 0.202 278 Q C 2.269 178.111 176.000 -0.263 0.000 0.978 278 Q CA 1.982 57.499 55.803 -0.477 0.000 0.844 278 Q CB -0.208 28.156 28.738 -0.623 0.000 0.898 278 Q HN 0.538 nan 8.270 nan 0.000 0.426 279 K N 0.449 120.703 120.400 -0.245 0.000 2.002 279 K HA -0.148 4.170 4.320 -0.002 0.000 0.209 279 K C 2.018 178.498 176.600 -0.200 0.000 1.048 279 K CA 1.306 57.474 56.287 -0.198 0.000 0.930 279 K CB 0.004 32.396 32.500 -0.181 0.000 0.714 279 K HN 0.005 nan 8.250 nan 0.000 0.438 280 V N 1.793 121.532 119.914 -0.291 0.000 2.343 280 V HA -0.247 3.871 4.120 -0.002 0.000 0.247 280 V C 2.293 178.315 176.094 -0.119 0.000 1.051 280 V CA 1.595 63.759 62.300 -0.227 0.000 1.036 280 V CB -0.340 31.302 31.823 -0.301 0.000 0.654 280 V HN 0.337 nan 8.190 nan 0.000 0.451 281 L N 0.060 121.230 121.223 -0.089 0.000 2.141 281 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 281 L C 2.385 179.236 176.870 -0.033 0.000 1.094 281 L CA 1.623 56.448 54.840 -0.025 0.000 0.763 281 L CB -0.618 41.477 42.059 0.059 0.000 0.908 281 L HN 0.397 nan 8.230 nan 0.000 0.437 282 N N 0.079 118.742 118.700 -0.062 0.000 2.207 282 N HA -0.167 4.572 4.740 -0.002 0.000 0.182 282 N C 1.872 177.353 175.510 -0.049 0.000 1.020 282 N CA 1.137 54.154 53.050 -0.055 0.000 0.858 282 N CB 0.039 38.482 38.487 -0.073 0.000 0.991 282 N HN 0.234 nan 8.380 nan 0.000 0.427 283 Q N -0.707 119.057 119.800 -0.061 0.000 2.234 283 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 283 Q C 2.254 178.232 176.000 -0.036 0.000 0.980 283 Q CA 1.963 57.736 55.803 -0.049 0.000 0.869 283 Q CB -0.209 28.494 28.738 -0.058 0.000 0.912 283 Q HN 0.659 nan 8.270 nan 0.000 0.436 284 Q N 0.020 119.799 119.800 -0.035 0.000 2.062 284 Q HA 0.036 4.374 4.340 -0.002 0.000 0.196 284 Q C 2.210 178.198 176.000 -0.019 0.000 0.967 284 Q CA 1.413 57.201 55.803 -0.026 0.000 0.832 284 Q CB -1.367 27.357 28.738 -0.025 0.000 0.899 284 Q HN 0.502 nan 8.270 nan 0.000 0.442 285 L N 0.057 121.269 121.223 -0.018 0.000 2.217 285 L HA 0.206 4.545 4.340 -0.002 0.000 0.211 285 L C 2.051 178.912 176.870 -0.015 0.000 1.107 285 L CA 1.873 56.705 54.840 -0.014 0.000 0.783 285 L CB -0.953 41.099 42.059 -0.011 0.000 0.919 285 L HN 0.475 nan 8.230 nan 0.000 0.442 286 T N 0.000 114.542 114.554 -0.019 0.000 3.816 286 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 286 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 286 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 286 T HN 0.000 nan 8.240 nan 0.000 0.658